# Predictive Feature Caching for Training-free Acceleration of Molecular Geometry Generation

arXiv: https://arxiv.org/abs/2510.04646 · HTML: https://mlsanity.com/paper/2510.04646/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Placed in Flow matching, time series and science, one of 14 directions in Diffusion models.
- Builds on 54 of its 68 references that are in the map.
- First posted on arXiv 6 Oct 2025.

## Placed in

- Diffusion models / [Flow matching, time series and science](https://mlsanity.com/diffusion/flow-matching-time-series-and-science/)

## Builds on (most cited first, 30 of 54)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Flow Straight and Fast: Learning to Generate and Transfer Data with Rectified Flow](https://mlsanity.com/paper/2209.03003/) (2022)
- [Elucidating the Design Space of Diffusion-Based Generative Models](https://mlsanity.com/paper/2206.00364/) (2022)
- [Improving and generalizing flow-based generative models with minibatch optimal transport](https://mlsanity.com/paper/2302.00482/) (2023)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [DeepCache: Accelerating Diffusion Models for Free](https://mlsanity.com/paper/2312.00858/) (2023)
- [Timestep Embedding Tells: It's Time to Cache for Video Diffusion Model](https://mlsanity.com/paper/2411.19108/) (2024)
- [GEOM: Energy-annotated molecular conformations for property prediction and molecular generation](https://mlsanity.com/paper/2006.05531/) (2020)
- [Structure-based Drug Design with Equivariant Diffusion Models](https://mlsanity.com/paper/2210.13695/) (2022)
- [Geometric Latent Diffusion Models for 3D Molecule Generation](https://mlsanity.com/paper/2305.01140/) (2023)
- [3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction](https://mlsanity.com/paper/2303.03543/) (2023)
- [Delta-DiT: A Training-Free Acceleration Method Tailored for Diffusion Transformers](https://mlsanity.com/paper/2406.01125/) (2024)
- [Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules](https://mlsanity.com/paper/1906.00957/) (2019)
- [E(n) Equivariant Normalizing Flows](https://mlsanity.com/paper/2105.09016/) (2021)
- [Cache Me if You Can: Accelerating Diffusion Models through Block Caching](https://mlsanity.com/paper/2312.03209/) (2023)
- [FORA: Fast-Forward Caching in Diffusion Transformer Acceleration](https://mlsanity.com/paper/2407.01425/) (2024)
- [From Reusing to Forecasting: Accelerating Diffusion Models with TaylorSeers](https://mlsanity.com/paper/2503.06923/) (2025)
- [FasterCache: Training-Free Video Diffusion Model Acceleration with High Quality](https://mlsanity.com/paper/2410.19355/) (2024)
- [DiTFastAttn: Attention Compression for Diffusion Transformer Models](https://mlsanity.com/paper/2406.08552/) (2024)
- [Diffusion-based Molecule Generation with Informative Prior Bridges](https://mlsanity.com/paper/2209.00865/) (2022)
- [MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation](https://mlsanity.com/paper/2302.09048/) (2023)
- [All-atom Diffusion Transformers: Unified generative modelling of molecules and materials](https://mlsanity.com/paper/2503.03965/) (2025)
- [Equivariant Flow Matching with Hybrid Probability Transport](https://mlsanity.com/paper/2312.07168/) (2023)
- [MDM: Molecular Diffusion Model for 3D Molecule Generation](https://mlsanity.com/paper/2209.05710/) (2022)
- [Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation](https://mlsanity.com/paper/2404.19739/) (2024)
- [Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation](https://mlsanity.com/paper/2309.17296/) (2023)
- [SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching](https://mlsanity.com/paper/2406.07266/) (2024)
- [MagCache: Fast Video Generation with Magnitude-Aware Cache](https://mlsanity.com/paper/2506.09045/) (2025)
- [Geometry-Complete Diffusion for 3D Molecule Generation and Optimization](https://mlsanity.com/paper/2302.04313/) (2023)

## Built on by (most cited first, 2 of 2)

- [A Survey on Cache Methods in Diffusion Models: Toward Efficient Multi-Modal Generation](https://mlsanity.com/paper/2510.19755/) (2025)
- [ManifoldCache: Training-Free Diffusion Acceleration via Constraint Manifold Caching](https://mlsanity.com/paper/2610.04510/) (2026)

## Abstract (arXiv)

Flow matching models generate high-fidelity molecular geometries but incur significant computational costs during inference, requiring hundreds of network evaluations. This inference overhead becomes the primary bottleneck when such models are employed in practice to sample large numbers of molecular candidates. This work discusses a training-free caching strategy that accelerates molecular geometry generation by predicting intermediate hidden states across solver steps. The proposed method operates directly on the SE(3)-equivariant backbone, is compatible with pretrained models, and is orthogonal to existing training-based accelerations and system-level optimizations. Experiments on the GEOM-Drugs dataset demonstrate that caching achieves a twofold reduction in wall-clock inference time at matched sample quality and a speedup of up to 3x compared to the base model with minimal sample quality degradation. Because these gains compound with other optimizations, applying caching alongside other general, lossless optimizations yield as much as a 7x speedup.